ethyl (5R)-5-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-2-[(2-methoxynaphthalen-1-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C36H30Cl2N2O6S — CID 124837024

IUPACethyl (5R)-5-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-2-[(2-methoxynaphthalen-1-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2sc(=Cc3c(OC)ccc4ccccc34)c(=O)n2[C@@H]1c1ccc(OCc2ccc(Cl)cc2Cl)c(OC)c1
InChIInChI=1S/C36H30Cl2N2O6S/c1-5-45-35(42)32-20(2)39-36-40(34(41)31(47-36)18-26-25-9-7-6-8-21(25)11-14-28(26)43-3)33(32)22-12-15-29(30(16-22)44-4)46-19-23-10-13-24(37)17-27(23)38/h6-18,33H,5,19H2,1-4H3/t33-/m1/s1
InChIKeyXTKQXCIUQBZSPZ-MGBGTMOVSA-N
MW689.62 g/mol
LogP6.85
Rot. Bonds9

About ethyl (5R)-5-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-2-[(2-methoxynaphthalen-1-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (5R)-5-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-2-[(2-methoxynaphthalen-1-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124837024) has the molecular formula C36H30Cl2N2O6S and a molecular weight of 689.62 g/mol. Its IUPAC name is ethyl (5R)-5-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-2-[(2-methoxynaphthalen-1-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (5R)-5-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-2-[(2-methoxynaphthalen-1-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID124837024
Molecular FormulaC36H30Cl2N2O6S
Molecular Weight689.62 g/mol
Exact Mass688.12
IUPAC Nameethyl (5R)-5-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-2-[(2-methoxynaphthalen-1-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2sc(=Cc3c(OC)ccc4ccccc34)c(=O)n2[C@@H]1c1ccc(OCc2ccc(Cl)cc2Cl)c(OC)c1
InChIInChI=1S/C36H30Cl2N2O6S/c1-5-45-35(42)32-20(2)39-36-40(34(41)31(47-36)18-26-25-9-7-6-8-21(25)11-14-28(26)43-3)33(32)22-12-15-29(30(16-22)44-4)46-19-23-10-13-24(37)17-27(23)38/h6-18,33H,5,19H2,1-4H3/t33-/m1/s1
InChIKeyXTKQXCIUQBZSPZ-MGBGTMOVSA-N
XLogP6.85
TPSA88.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.62
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl (5R)-5-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-2-[(2-methoxynaphthalen-1-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl (2E,5S)-2-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126043277
ethyl (2Z,5R)-2-(anthracen-9-ylmethylidene)-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2258784
ethyl (2E,5R)-5-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-2-[(3,4-diethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 99687901
ethyl (2Z,5R)-5-(4-bromophenyl)-2-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126004842
ethyl (2Z)-2-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21213171
ethyl 5-(1,3-benzodioxol-5-yl)-2-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3112444
ethyl (2E,5R)-2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-5-(3-bromo-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126087112
ethyl (5S)-2-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129444667
ethyl (2Z,5R)-2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 99651258
ethyl (2E,5S)-2-[[2-[(3,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126039812
ethyl (2E,5S)-2-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126042527
ethyl (2E)-5-(3,4-dimethoxyphenyl)-2-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5286823

Frequently Asked Questions

What is the IUPAC name of ethyl (5R)-5-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-2-[(2-methoxynaphthalen-1-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (5R)-5-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-2-[(2-methoxynaphthalen-1-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124837024) is ethyl (5R)-5-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-2-[(2-methoxynaphthalen-1-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (5R)-5-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-2-[(2-methoxynaphthalen-1-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (5R)-5-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-2-[(2-methoxynaphthalen-1-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3c(OC)ccc4ccccc34)c(=O)n2[C@@H]1c1ccc(OCc2ccc(Cl)cc2Cl)c(OC)c1.
What is the InChIKey of ethyl (5R)-5-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-2-[(2-methoxynaphthalen-1-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is XTKQXCIUQBZSPZ-MGBGTMOVSA-N. The full InChI is InChI=1S/C36H30Cl2N2O6S/c1-5-45-35(42)32-20(2)39-36-40(34(41)31(47-36)18-26-25-9-7-6-8-21(25)11-14-28(26)43-3)33(32)22-12-15-29(30(16-22)44-4)46-19-23-10-13-24(37)17-27(23)38/h6-18,33H,5,19H2,1-4H3/t33-/m1/s1.
What are the key properties of ethyl (5R)-5-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-2-[(2-methoxynaphthalen-1-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (5R)-5-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-2-[(2-methoxynaphthalen-1-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 689.62 g/mol, XLogP of 6.85, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5R)-5-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-2-[(2-methoxynaphthalen-1-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124837024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).